tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate

C18H24BrN3O3 — CID 122650629

IUPACtert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate
SMILESCC(C)(C)CC(=O)Nc1cc2cnn(C(=O)OC(C)(C)C)c2cc1Br
InChIInChI=1S/C18H24BrN3O3/c1-17(2,3)9-15(23)21-13-7-11-10-20-22(14(11)8-12(13)19)16(24)25-18(4,5)6/h7-8,10H,9H2,1-6H3,(H,21,23)
InChIKeyVODLFNFGHGTFEG-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.96
Rot. Bonds2

About tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate

tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate (PubChem CID 122650629) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate
PubChem CID122650629
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate
SMILESCC(C)(C)CC(=O)Nc1cc2cnn(C(=O)OC(C)(C)C)c2cc1Br
InChIInChI=1S/C18H24BrN3O3/c1-17(2,3)9-15(23)21-13-7-11-10-20-22(14(11)8-12(13)19)16(24)25-18(4,5)6/h7-8,10H,9H2,1-6H3,(H,21,23)
InChIKeyVODLFNFGHGTFEG-UHFFFAOYSA-N
XLogP4.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate (CID 122650629) is tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate is CC(C)(C)CC(=O)Nc1cc2cnn(C(=O)OC(C)(C)C)c2cc1Br.
What is the InChIKey of tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate?
The InChIKey is VODLFNFGHGTFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-17(2,3)9-15(23)21-13-7-11-10-20-22(14(11)8-12(13)19)16(24)25-18(4,5)6/h7-8,10H,9H2,1-6H3,(H,21,23).
What are the key properties of tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate?
tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate is sourced from PubChem (CID 122650629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).